ArticleJournal of chemical theory and computation2021
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Exact-Factorization Framework for Electron-Nuclear Dynamics in Electromagnetic Fields.Journal of chemical theory and computation · 2026Article
- Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories.Journal of chemical theory and computation · 2026Article
- Investigating the Effects of Electron Correlation and Methylation on theJournal of chemical theory and computation · 2026Article
- Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.Journal of chemical theory and computation · 2025Article
- Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Transient-Absorption Pump-Probe Spectra as Information-Rich Observables: Case Study of Fulvene.Molecules (Basel, Switzerland) · 2025Article
- Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.The journal of physical chemistry letters · 2024Article
- Quantum Quality with Classical Cost:The journal of physical chemistry letters · 2024Article
- What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm.Journal of chemical theory and computation · 2023Article
- Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics.Chemical reviews · 2023Review
- Exact Factorization Adventures: A Promising Approach for Non-Bound States.Molecules (Basel, Switzerland) · 2022Article
- Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package.Topics in current chemistry (Cham) · 2022Review
- Surface Hopping Dynamics on Vibronic Coupling Models.Accounts of chemical research · 2021Article
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Authors and funding
6 authors.
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Abstract
We present a detailed study of the decoherence correction to surface hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and the same electronic structure method are used as a reference for three molecules: ethylene, the methaniminium cation, and fulvene, for which nonadiabatic dynamics follows a photoexcitation. A comparison with the Granucci-Persico energy-based decoherence correction and the augmented fewest-switches surface-hopping scheme shows that the three decoherence-corrected methods operate on individual trajectories in a qualitatively different way, but the results averaged over trajectories are similar for these systems.
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